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CHEBI:68803 - mollicellin E

ChEBI IDCHEBI:68803
ChEBI Namemollicellin E
Stars
DefinitionA member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities.
Last Modified7 November 2013
DownloadsMolfile
FormulaC22H19ClO8
Net Charge0
Average Mass446.839
Monoisotopic Mass446.07685
SMILES[H]C(=O)c1c(O)c(Cl)c(C)c2c1Oc1c(C)c(C(=O)C=C(C)C)c(OC)c(O)c1OC2=O
InChIInChI=1S/C22H19ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h6-7,26-27H,1-5H3
InChIKeyJTGLZOMMRQOKBM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Chaetomium brasiliense (ncbitaxon:155871) - PubMed (19663417)
Roles Classification
Biological Roles:
antimalarial  A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human.
Chaetomium metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Chaetomium.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Applications:
antimalarial  A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
mollicellin E (CHEBI:68803) has role Chaetomium metabolite (CHEBI:76960)
mollicellin E (CHEBI:68803) has role antimalarial (CHEBI:38068)
mollicellin E (CHEBI:68803) has role antineoplastic agent (CHEBI:35610)
mollicellin E (CHEBI:68803) is a aldehyde (CHEBI:17478)
mollicellin E (CHEBI:68803) is a aromatic ether (CHEBI:35618)
mollicellin E (CHEBI:68803) is a aromatic ketone (CHEBI:76224)
mollicellin E (CHEBI:68803) is a depsidones (CHEBI:75939)
mollicellin E (CHEBI:68803) is a enone (CHEBI:51689)
mollicellin E (CHEBI:68803) is a organic heterotricyclic compound (CHEBI:26979)
mollicellin E (CHEBI:68803) is a organochlorine compound (CHEBI:36683)
mollicellin E (CHEBI:68803) is a polyphenol (CHEBI:26195)
IUPAC Name 
2-chloro-3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methylbut-2-enoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde
Manual XrefsDatabases
45523ChemSpider
HMDB0033342HMDB
Registry NumbersSources
Reaxys:19895971Reaxys
CAS:68455-10-7ChemIDplus
Citations